Pyridaben_CONF113_water

Title:	Pyridaben_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345994
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF113_water
Cl	-2.390760	-2.373729	-1.882425
S	-0.031332	-3.183554	0.036266
O	-3.699283	0.088849	-1.099474
N	-2.399466	0.563592	0.732662
N	-1.449296	0.212428	1.580774
C	3.931074	2.309971	-0.705371
C	-3.090456	1.867175	1.029074
C	3.330328	0.959548	-0.334571
C	5.369990	2.390598	-0.181636
C	3.956855	2.539012	-2.215290
C	3.092612	3.422749	-0.063562
C	-4.555791	1.608827	1.378954
C	-2.952241	2.810865	-0.166808
C	-2.423473	2.534922	2.227860
C	3.224194	0.593050	1.008261
C	2.853513	0.052883	-1.279741
C	2.165592	-1.502194	0.436560
C	2.651090	-0.609684	1.387972
C	2.281643	-1.155208	-0.903519
C	-2.780696	-0.211132	-0.346817
C	1.539878	-2.794606	0.876098
C	-0.973743	-1.743930	0.305997
C	-1.989182	-1.407675	-0.529460
C	-0.768830	-0.867328	1.406928
H	5.421691	2.276458	0.901968
H	5.997464	1.617693	-0.629108
H	5.809368	3.359059	-0.429573
H	2.956350	2.526636	-2.651915
H	4.391800	3.516688	-2.429334
H	4.561318	1.793509	-2.735282
H	3.503135	4.402552	-0.316492
H	2.059748	3.393085	-0.416053
H	3.075045	3.346702	1.024616
H	-5.017482	2.550705	1.676771
H	-4.640352	0.919996	2.220573
H	-5.132759	1.210788	0.548204
H	-3.358643	3.784031	0.109980
H	-3.488423	2.474176	-1.049325
H	-1.903967	2.955978	-0.431401
H	-2.506057	1.948557	3.141316
H	-2.936810	3.481619	2.397509
H	-1.371436	2.757687	2.052685
H	3.582370	1.260272	1.782894
H	2.912803	0.279047	-2.335652
H	2.571326	-0.852443	2.441293
H	1.908363	-1.822627	-1.671121
H	2.166998	-3.649982	0.613634
H	1.410502	-2.825081	1.957647
H	-0.035774	-1.078655	2.170883

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.710275
S2	C21	1.823540
S2	C22	1.741669
O3	C20	1.224860
N4	N5	1.321148
N4	C20	1.382320
N4	C7	1.504877
N5	C24	1.288072
C6	C10	1.527410
C6	C9	1.533388
C6	C11	1.534018
C6	C8	1.523821
C7	C12	1.528518
C7	C13	1.529637
C7	C14	1.525726
C8	C16	1.393822
C8	C15	1.395988
C9	H25	1.090825
C9	H27	1.091990
C9	H26	1.091484
C10	H30	1.091578
C10	H29	1.091257
C10	H28	1.091698
C11	H32	1.091759
C11	H31	1.092024
C11	H33	1.090973
C12	H36	1.086956
C12	H34	1.090407
C12	H35	1.090853
C13	H39	1.090846
C13	H37	1.090333
C13	H38	1.086134
C14	H40	1.088598
C14	H42	1.089538
C14	H41	1.090198
C15	C18	1.385351
C15	H43	1.083297
C16	H44	1.081487
C16	C19	1.388547
C17	C21	1.501679
C17	C18	1.391929
C17	C19	1.389129
C18	H45	1.083872
C19	H46	1.083512
C20	C23	1.446225
C21	H47	1.092628
C21	H48	1.089686
C22	C23	1.357266
C22	C24	1.422136
C24	H49	1.079656

Solvation input


CPCM Dielectric	-0.03159178Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29957717	Eh
Nuclear Repulsion	2441.40821048	Eh
Electronic Energy	-4223.70778764	Eh
One Electron Energy	-7294.21863983	Eh
Two Electron Energy	3070.51085219	Eh
Potential Energy	-3559.02863059	Eh
Kinetic Energy	1776.72905343	Eh
Virial Ratio	2.00313527
Dispersion correction	-0.025856397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.60733	-21.24726	2.36008
y	40.72047	-40.14137	0.57910
z	10.14188	-8.14188	2.00000
μ [Debye]			7.99973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29957717	Eh
Final Single Point Energy	-1782.32543356
CPCM Dielectric	-0.03159178	Eh
Nuclear Repulsion	2441.40821048	Eh
Dispersion correction	-0.025856397	Eh

Report data

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